Hi,<div>   It looks like error came from cell parameters.  Can you instead specify cell parameters as</div><div><br></div><div>ABC  a b c alpha beta gamma</div><div><br></div><div>and try. I will work.</div><div><br></div>
<div>Regards,</div><div>Sandeep<br><br><div class="gmail_quote">On Sat, Oct 20, 2012 at 3:05 PM, Riping Wang <span dir="ltr"><<a href="mailto:wang.ri...@gmail.com" target="_blank">wang.ri...@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear cp2k Forum,<br><br>I am using cp2k-2.1 in parallel, which is installed in fedora by yum install cp2k-smp.<br>I have the error, appended following.<br>
Any one can give help?<br><br><br>Thank you very much.<br><br>WANG Riping<br>
2012.10.20<br><br><br><br><br><br><br>ERROR report:<br>############################################################################################<br> DISTRIBUTION OF THE OVERLAP MATRIX<br><br>  Number  of non-zero blocks:                              571<br>

  Percentage non-zero blocks:                            85.74<br>  Average number of blocks per CPU:                        571<br>  Maximum number of blocks per CPU:                        571<br>  Average number of matrix elements per CPU:             96499<br>

  Maximum number of matrix elements per CPU:             96499<br><br> Number of electrons:                                                        192<br> Number of occupied orbitals:                                                 96<br>

 Number of molecular orbitals:                                                96<br><br> Number of orbital functions:                                                468<br> *<br> *** 13:23:51 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor  ***<br>

 ***      0  err=-300  condition FAILED at line 92                          ***<br> *<br><br> ===== Routine Calling Stack ===== <br><br>            6 cp_fm_cholesky_decompose<br>            5 init_scf_run<br>            4 qs_energies_scf<br>

            3 qs_forces<br>            2 qs_mol_dyn_low<br>            1 CP2K<br> CP2K| condition FAILED at line 92<br> CP2K| Abnormal program termination, stopped by process number 0<br><br>
############################################################################################<br><br><br><br>APPENDIX: inputfile<br>
############################################################################################<br>&GLOBAL<br>  PRINT_LEVEL MEDIUM<br>  PROJECT QS<br>  RUN_TYPE md<br>&END GLOBAL<br><br><br>&MOTION<br>  &MD<br>

    ENSEMBLE NPT_F<br>    STEPS 200000<br>    TIMESTEP 0.1<br>    TEMPERATURE 300.0<br>    &BAROSTAT<br>      PRESSURE 0<br>      TIMECON 1000<br>    &END BAROSTAT<br>    &THERMOSTAT<br>       TYPE CSVR<br>       &CSVR<br>

       &END<br>    &END<br>  &END MD<br>&END MOTION<br><br><br>&EXT_RESTART<br>  #EXTERNAL_FILE ar108-1_122000.restart<br>&END<br><br><br>&FORCE_EVAL<br>  METHOD Quickstep<br>  &DFT<br>    POTENTIAL_FILE_NAME ../GTH_POTENTIALS <br>

    BASIS_SET_FILE_NAME ../GTH_BASIS_SETS<br>    &POISSON<br>      PERIODIC XYZ<br>      POISSON_SOLVER PERIODIC<br>    &END POISSON<br>    &MGRID <br>      #CUTOFF 100<br>    &END MGRID<br>    &QS<br>

      EPS_DEFAULT 1.0E-4<br>      MAP_CONSISTENT<br>      EXTRAPOLATION PS<br>      EXTRAPOLATION_ORDER 3<br>    &END QS<br>    &SCF <br>    &END SCF<br>    &XC<br>      &XC_FUNCTIONAL PBE<br>      &END XC_FUNCTIONAL<br>

    &END XC<br>  &END DFT<br>  &SUBSYS<br>    &CELL<br>A 8.694563   -0.036703    0.192249<br>B 0.211813   11.136991    0.143061<br>C 0.110294    0.066545    4.902248<br>      PERIODIC XYZ<br>      CELL_FILE_FORMAT XSC<br>

    &END CELL<br>    &COORD<br>   Al   2.272441    5.716362    2.258933<br>   Al   6.701078    5.444767    2.961950<br>   Al   4.594789    1.766339    1.377873<br>   Al   4.414961    9.086219    3.890933<br>   Al   0.325166    9.208521    1.421599<br>

   Al   0.166961    2.013187    3.821063<br>    P   6.646680   -0.094195    0.168969<br>    P   2.247804    0.085577    0.048957<br>    P   4.733446    7.285499    1.333395<br>    P   4.125703    3.854144    3.781088<br>
    P   0.125647    3.792510    1.276126<br>
    P   0.160131    7.465157    3.822137<br>    O   6.185094    1.138023    1.011970<br>    O   3.143102   10.177186    4.332601<br>    O   7.454360    9.952392    1.216611<br>    O   1.728330    1.263753    4.101035<br>
    O   5.933125   10.393279    4.280505<br>
    O   3.270454    0.769919    1.028968<br>    O   7.825245    0.702787    4.168107<br>    O   1.450469   10.540262    1.146482<br>    O   4.987729    7.719635    4.772262<br>    O   3.835850    3.257985    0.323345<br>
    O   8.578295    3.476096    4.959069<br>
    O   0.776793    7.743520    0.356778<br>    O   4.357196    8.611037    2.117284<br>    O   4.749336    2.628432    2.927920<br>    O   0.500630    2.479805    2.118974<br>    O   8.579670    8.801275    3.168353<br>
    O   5.929024    6.733325    2.130605<br>
    O   2.713757    4.398217    3.204426<br>    O   7.533913    4.361312    1.961746<br>    O   1.132160    6.439731    3.202620<br>    O   3.538469    6.234076    1.259790<br>    O   5.153099    4.908516    3.591269<br>
    O   1.148543    4.947291    1.103705<br>
    O   7.481363    6.726587    4.094915<br>    &END COORD<br>    &KIND Al<br>      BASIS_SET DZVP-GTH<br>      POTENTIAL GTH-PBE-q3<br>    &END KIND<br>    &KIND P<br>      BASIS_SET DZVP-GTH<br>      POTENTIAL GTH-PBE-q5<br>

    &END KIND<br>    &KIND O<br>      BASIS_SET DZVP-GTH<br>      POTENTIAL GTH-PBE-q6<br>    &END KIND<br>  &END SUBSYS<br>  STRESS_TENSOR ANALYTICAL<br>&END FORCE_EVAL<br>
############################################################################################<span class="HOEnZb"><font color="#888888"><br clear="all"><br>-- <br><div>******************************************************************************<br>
WANG Riping<br>
Ph.D student, </div>
<div>Institute for Study of the Earth's Interior,Okayama University,<br>827 Yamada, Misasa, Tottori-ken 682-0193, Japan<br>Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst)</div>
<div>E-mail: <a href="mailto:wang.ri...@gmail.com" target="_blank">wang.ri...@gmail.com</a><br>******************************************************************************<br><br><br></div><br>

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</font></span></blockquote></div><br></div>